Try beta.chemspider
4-(2,3-Dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
c1cc2c(c(c1)C(=O)O)NC(C3C2C=CC3)c4cccc(c4Cl)Cl
InChI=1S/C19H15Cl2NO2/c20-15-9-3-7-13(16(15)21)17-11-5-1-4-10(11)12-6-2-8-14(19(23)24)18(12)22-17/h1-4,6-11,17,22H,5H2,(H,23,24)
WFPRFHVNTFKWKM-UHFFFAOYSA-N
CSID:2157220, http://www.chemspider.com/Chemical-Structure.2157220.html (accessed 15:18, Jun 16, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.58 (Adapted Stein & Brown method) Melting Pt (deg C): 209.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-010 (Modified Grain method) Subcooled liquid VP: 3.99E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.009762 log Kow used: 6.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002534 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.127E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.72 (KowWin est) Log Kaw used: -10.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2090 Biowin2 (Non-Linear Model) : 0.0064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8680 (months ) Biowin4 (Primary Survey Model) : 2.8282 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0536 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8292 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.32E-006 Pa (3.99E-008 mm Hg) Log Koa (Koawin est ): 16.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.564 Octanol/air (Koa) model: 1.44E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.6419 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.238 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.336E+004 Log Koc: 4.126 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.750 (BCF = 56.23) log Kow used: 6.72 (estimated) Volatilization from Water: Henry LC: 2.19E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.074E+008 hours (2.114E+007 days) Half-Life from Model Lake : 5.535E+009 hours (2.306E+008 days) Removal In Wastewater Treatment: Total removal: 93.67 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000155 0.884 1000 Water 1.43 1.44e+003 1000 Soil 43.7 2.88e+003 1000 Sediment 54.9 1.3e+004 0 Persistence Time: 5.96e+003 hr
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